CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188034 (102396)

Formula C₂₁H₃₄O₈S

MW 446.55

InChIKey QRMSSNGYWMVNBN-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.9833

PSA 152.9

MR 109.879

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.96111

PM7_Total_Energy_ev -5577.92521

PM7_Electronic_Energy_ev -52458.47531

PM7_Dipole_Debye 8.43316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 389.6

PM7_COSMO_Volue_cubic_ang 514.41

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 10.152

PM7_Global_Hardness_ev 5.076

PM7_Global_Softness_ev 0.19700551615445233

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.269

PM7_Electrophilicity_ev 2.5080886524822694

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},15~{S},16~{R},17~{R})-3,4,15,16-tetrahydroxy-10,13-dimethyl-17-vinyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate

SMILES C=CC1C(C(C2C1(CCC3C2CCC4C3(CC(C(C4O)O)OS(=O)(=O)O)C)C)O)O

Canonical_SMILES C=C[C@H]1[C@@H](O)[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](OS(=O)(=O)O)[C@@H]([C@@H]2O)O)O

InChI 1/C21H34O8S/c1-4-11-16(22)19(25)15-10-5-6-13-17(23)18(24)14(29-30(26,27)28)9-21(13,3)12(10)7-8-20(11,15)2/h4,10-19,22-25H,1,5-9H2,2-3H3,(H,26,27,28)/f/h26H

InChI_3D 1S/C21H34O8S/c1-4-11-16(22)19(25)15-10-5-6-13-17(23)18(24)14(29-30(26,27)28)9-21(13,3)12(10)7-8-20(11,15)2/h4,10-19,22-25H,1,5-9H2,2-3H3,(H,26,27,28)/t10-,11+,12+,13+,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1

AuxInfo 1/1/N:1,20,21,2,3,4,5,6,7,9,8,10,11,13,12,14,15,17,16,18,19,24,25,27,26,22,23,28,29,30/E:(26,27,28)/F:1,20,21,2,3,4,5,6,7,9,8,10,11,13,12,14,15,17,16,18,19,24,25,27,26,28,22,23,29,30/E:(27,28)/CRV:30.6/rA:64cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;s2;s3;s5s9;s4;s9;s7;s8;s11;s12s14;s13s15;s6s8s12;s7s10s11;s18;s19;;;s14;s15;s16;s17;;s13;d22d23s28s29;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s24;s25;s26;s27;s28;/rC:4.4308,5.3064,0;4.0908,4.366,0;3.4748,.0023,0;2.6037,-.4989,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;0,1.0056,0;6.0928,2.5162,0;.8679,-.4977,0;6.0915,1.5061,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;-1.889,3.2404,0;-.0123,3.9317,0;6.6986,4.158,0;1.9909,-1.8399,0;7.0915,1.5048,0;-.5953,-1.6456,0;-1.2964,4.5244,0;-.605,2.6477,0;-.9507,3.5861,0;4.1085,5.6887,0;4.923,5.3943,0;3.5986,4.2781,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;-.4922,.9178,0;6.585,2.428,0;.5468,-.881,0;6.0908,1.0061,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;7.1914,4.2426,0;1.8192,-2.3095,0;7.3409,1.0715,0;-1.0876,-1.7334,0;-1.7891,4.6093,0;

Duplicates ChEBI188034

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188034.sdf

Formula	C₂₁H₃₄O₈S
MW	446.55
InChIKey	QRMSSNGYWMVNBN-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.9833
PSA	152.9
MR	109.879
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.96111
PM7_Total_Energy_ev	-5577.92521
PM7_Electronic_Energy_ev	-52458.47531
PM7_Dipole_Debye	8.43316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	389.6
PM7_COSMO_Volue_cubic_ang	514.41
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	10.152
PM7_Global_Hardness_ev	5.076
PM7_Global_Softness_ev	0.19700551615445233
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.269
PM7_Electrophilicity_ev	2.5080886524822694
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},15~{S},16~{R},17~{R})-3,4,15,16-tetrahydroxy-10,13-dimethyl-17-vinyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
SMILES	C=CC1C(C(C2C1(CCC3C2CCC4C3(CC(C(C4O)O)OS(=O)(=O)O)C)C)O)O
Canonical_SMILES	C=C[C@H]1[C@@H](O)[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](OS(=O)(=O)O)[C@@H]([C@@H]2O)O)O
InChI	1/C21H34O8S/c1-4-11-16(22)19(25)15-10-5-6-13-17(23)18(24)14(29-30(26,27)28)9-21(13,3)12(10)7-8-20(11,15)2/h4,10-19,22-25H,1,5-9H2,2-3H3,(H,26,27,28)/f/h26H
InChI_3D	1S/C21H34O8S/c1-4-11-16(22)19(25)15-10-5-6-13-17(23)18(24)14(29-30(26,27)28)9-21(13,3)12(10)7-8-20(11,15)2/h4,10-19,22-25H,1,5-9H2,2-3H3,(H,26,27,28)/t10-,11+,12+,13+,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1
AuxInfo	1/1/N:1,20,21,2,3,4,5,6,7,9,8,10,11,13,12,14,15,17,16,18,19,24,25,27,26,22,23,28,29,30/E:(26,27,28)/F:1,20,21,2,3,4,5,6,7,9,8,10,11,13,12,14,15,17,16,18,19,24,25,27,26,28,22,23,29,30/E:(27,28)/CRV:30.6/rA:64cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;s2;s3;s5s9;s4;s9;s7;s8;s11;s12s14;s13s15;s6s8s12;s7s10s11;s18;s19;;;s14;s15;s16;s17;;s13;d22d23s28s29;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s24;s25;s26;s27;s28;/rC:4.4308,5.3064,0;4.0908,4.366,0;3.4748,.0023,0;2.6037,-.4989,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;0,1.0056,0;6.0928,2.5162,0;.8679,-.4977,0;6.0915,1.5061,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;-1.889,3.2404,0;-.0123,3.9317,0;6.6986,4.158,0;1.9909,-1.8399,0;7.0915,1.5048,0;-.5953,-1.6456,0;-1.2964,4.5244,0;-.605,2.6477,0;-.9507,3.5861,0;4.1085,5.6887,0;4.923,5.3943,0;3.5986,4.2781,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;-.4922,.9178,0;6.585,2.428,0;.5468,-.881,0;6.0908,1.0061,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;7.1914,4.2426,0;1.8192,-2.3095,0;7.3409,1.0715,0;-1.0876,-1.7334,0;-1.7891,4.6093,0;
Duplicates	ChEBI188034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188034.sdf